Viira, B.; Garcia-Sosa, A. T.; Maran, U. Chemical Structure and Correlation Analysis of HIV-1 NNRT and NRT Inhibitors and Database-Curated, Published Inhibition Constants with Chemical Structure in Diverse Datasets. J. Mol. Graph. Model. 2017, 76, 205-223.
Compound
| ID: | 46 | |
|---|---|---|
| Name: | [[[[(2R,3R,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]amino]phosphonic acid | |
| Description: | CHEMBL1160260, chemical names origin from Pubchem, when ever possible systematic names are provided | |
| Labels: | uracil, original_value | |
| CAS: | ||
| InChi Code: | InChI=1S/C9H15N6O12P3/c1-4-3-15(9(17)11-7(4)16)6-2-5(12-13-10)8(25-6)26-30(23,24)27-29(21,22)14-28(18,19)20/h3,5-6,8H,2H2,1H3,(H,23,24)(H,11,16,17)(H4,14,18,19,20,21,22) |
Properties
pKi: Antiviral binding affinity equilibrium constant as p(Ki) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 7.06 |
experimental value |
| 6.2392 |
Eq.3: Antiviral binding affinity for NRTIs (training) |